Kaempferol 3-O-alpha-L-rhamnopyranosyl(1'''→6'')-beta-D-galactopyranoside-7-O-(2'''''-O-trans-feruloyl)-beta-D-glucopyranosyl-(1'''''→ 2'''')-beta-D-glucopyranoside
- Family: Plantae - Chenopodiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2OC(COC3CC(C)C(C(C3O)O)O)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1O)O)OC1OC(CO)C(C(C1OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O |
|---|---|
| InChI | InChI=1S/C50H60O27/c1-18-11-27(34(58)39(63)33(18)57)69-17-30-37(61)40(64)43(67)48(74-30)76-45-38(62)32-24(55)13-22(14-26(32)71-44(45)20-5-7-21(53)8-6-20)70-49-47(42(66)36(60)28(15-51)72-49)77-50-46(41(65)35(59)29(16-52)73-50)75-31(56)10-4-19-3-9-23(54)25(12-19)68-2/h3-10,12-14,18,27-30,33-37,39-43,46-55,57-61,63-67H,11,15-17H2,1-2H3/b10-4+ |
| InChIKey | OMDBTNMQHFTJTD-ONNFQVAWSA-N |
| Formula | C50H60O27 |
| HBA | 27 |
| HBD | 15 |
| MW | 1093.0 |
| Rotatable Bonds | 16 |
| TPSA | 433.8 |
| LogP | -3.45 |
| Number Rings | 8 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.52 |
| Exact Mass | 1092.33 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Suaeda maritima | Chenopodiaceae | Plantae | 126913 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(cc4)cc(c45)oc(-c6ccccc6)c(c5=O)OC(O7)CCCC7COC8CCCCC8
Level: 6
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(cc4)cc(c45)occ(c5=O)OC(O6)CCCC6COC7CCCCC7
Level: 5
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(cc4)cc(c45)oc(-c6ccccc6)c(c5=O)OC7CCCCO7
Level: 5
Mol. Weight: 1093.0 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC(OCCC6)C6OC7CCCCO7
Level: 5
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(cc4)cc(c45)occ(c5=O)OC6CCCCO6
Level: 4
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(cc4)cc(c45)oc(cc5=O)-c6ccccc6
Level: 4
Mol. Weight: 1093.0 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 1093.0 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 1093.0 g/mol
SMILES: O1CCCCC1Oc(c2=O)c(-c3ccccc3)oc(c24)cc(cc4)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3C(OCCC3)Oc(cc4)cc(c45)occc5=O
Level: 3
Mol. Weight: 1093.0 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 1093.0 g/mol
SMILES: O1CCCCC1Oc(c2=O)coc(c23)cc(cc3)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 1093.0 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 1093.0 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 1093.0 g/mol
SMILES: C1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 1093.0 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 1093.0 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1C=CC(=O)OC2C(OCCC2)OC3CCCOC3
Level: 2
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 1093.0 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 1093.0 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 1093.0 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 1093.0 g/mol
SMILES: C1OCCCC1OC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 1093.0 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 1093.0 g/mol
SMILES: O1CCCCC1COC2CCCCC2
Level: 1
Mol. Weight: 1093.0 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 1093.0 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 1093.0 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 1093.0 g/mol
SMILES: C1CCCCC1
Level: 0
Mol. Weight: 1093.0 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 1093.0 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.43
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 925948.43
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 121011458.44
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.6
- Plasma Protein Binding
- -19.45
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 4.01
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -2814444.42
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.11
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -219629971877.64
- Rat (Acute)
- 2.71
- Rat (Chronic Oral)
- 471.29
- Fathead Minnow
- 277236107.69
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 24702273141.25
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -13725.02
- Log(P)
- -2.37
- Log S
- -5.58
- Log(Vapor Pressure)
- -813433253.31
- Melting Point
- 183.69
- pKa Acid
- -5927067.85
- pKa Basic
- -47677.54
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.9508 |
| Cathepsin S | P25774 | CATS_HUMAN | Homo sapiens | 3 | 0.9486 |
| rRNA N-glycosylase | D9J2T9 | D9J2T9_MOMBA | Momordica balsamina | 3 | 0.9461 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.9057 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8905 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8813 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8687 |
| Vitamin D-binding protein | P02774 | VTDB_HUMAN | Homo sapiens | 3 | 0.8625 |
| Thymidine phosphorylase | Q7CP66 | TYPH_SALTY | Salmonella typhimurium | 3 | 0.8601 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.8477 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.8378 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.8330 |
| Purine nucleoside phosphorylase | P00491 | PNPH_HUMAN | Homo sapiens | 3 | 0.8272 |
| Hypoxanthine phosphoribosyltransferase | Q4DRC4 | Q4DRC4_TRYCC | Trypanosoma cruzi | 3 | 0.8099 |
| 2-aminohexano-6-lactam racemase | Q7M181 | ACLR_ACHOB | Achromobacter obae | 3 | 0.8093 |
| Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 3 | 0.8033 |
| Dual specificity mitogen-activated protein kinase kinase 1 | Q02750 | MP2K1_HUMAN | Homo sapiens | 3 | 0.7820 |
| Caffeic acid O-methyltransferase | Q9ZTU2 | Q9ZTU2_LOLPR | Lolium perenne | 4 | 0.7732 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7709 |
| NAD(P)H-hydrate epimerase | Q8K4Z3 | NNRE_MOUSE | Mus musculus | 3 | 0.7685 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 4 | 0.7647 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7643 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | P22736 | NR4A1_HUMAN | Homo sapiens | 3 | 0.7634 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7633 |
| Phosphatidylinositol 5-phosphate 4-kinase type-2 beta | P78356 | PI42B_HUMAN | Homo sapiens | 3 | 0.7599 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 4 | 0.7566 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7538 |
| Ephrin type-B receptor 2 | P54763 | EPHB2_MOUSE | Mus musculus | 3 | 0.7511 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7504 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7431 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7423 |
| Histone-lysine N-methyltransferase EHMT1 | Q9H9B1 | EHMT1_HUMAN | Homo sapiens | 3 | 0.7336 |
| Histone-lysine N-methyltransferase SETD7 | Q8WTS6 | SETD7_HUMAN | Homo sapiens | 3 | 0.7329 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 2 | 0.7301 |
| Histone-lysine N-methyltransferase EHMT2 | Q96KQ7 | EHMT2_HUMAN | Homo sapiens | 3 | 0.7292 |
| Histone-lysine N-methyltransferase 2A | Q03164 | KMT2A_HUMAN | Homo sapiens | 3 | 0.7242 |
| Histone-lysine N-methyltransferase EHMT1 | Q9H9B1 | EHMT1_HUMAN | Homo sapiens | 3 | 0.7234 |
| Beta-galactoside-specific lectin 4 | Q6ITZ3 | ML4_VISAL | Viscum album | 2 | 0.7222 |
| Histone-lysine N-methyltransferase 2C | Q8NEZ4 | KMT2C_HUMAN | Homo sapiens | 3 | 0.7206 |
| Histone-lysine N-methyltransferase, H3 lysine-9 specific SUVH4 | Q8GZB6 | SUVH4_ARATH | Arabidopsis thaliana | 3 | 0.7189 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7183 |
| Mitogen-activated protein kinase 1 | P28482 | MK01_HUMAN | Homo sapiens | 3 | 0.7178 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7133 |
| Deoxycytidine kinase | P27707 | DCK_HUMAN | Homo sapiens | 4 | 0.7106 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7105 |
| Endoplasmin | P41148 | ENPL_CANLF | Canis lupus familiaris | 4 | 0.7077 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7077 |
| Histone-lysine N-methyltransferase 2A | Q03164 | KMT2A_HUMAN | Homo sapiens | 3 | 0.7057 |
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.7047 |
| Aspartate aminotransferase | P00509 | AAT_ECOLI | Escherichia coli | 2 | 0.7040 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 3 | 0.7006 |
| 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase | P47229 | BPHD_PARXL | Paraburkholderia xenovorans | 2 | 0.7005 |
| Deoxycytidine kinase | P27707 | DCK_HUMAN | Homo sapiens | 3 | 0.7001 |